Ligand profile

CHEMBL2418529

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03545 — Cysteine synthase B

Via homolog UniProt P9WP55 Formula C₂₅H₂₀N₂O₄S

pchembl 7.59 ~25.7 nM

Mol. weight 444.51 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL2418529
UniProt (similar protein): P9WP55
pchembl: 7.590 (~25.7 nM)
Target protein: KP13_03545

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 444.51 Da

LogP (Crippen) 5.20

H-bond donors 1

H-bond acceptors 5

TPSA 79.20 Å²

Rotatable bonds 6

Aromatic rings 3 / 4

Heavy atoms 32

Fraction sp³ C 0.08

Formula C₂₅H₂₀N₂O₄S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 79.2
−1 ≤ LogP ≤ 5 5.20

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 444.5
LogP ≤ 5 5.20
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 79.2

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)S/C1=N\c1cccc(C(=O)O)c1

InChI

InChI=1S/C25H20N2O4S/c1-27-23(28)22(32-25(27)26-20-9-5-8-19(15-20)24(29)30)14-17-10-12-21(13-11-17)31-16-18-6-3-2-4-7-18/h2-15H,16H2,1H3,(H,29,30)/b22-14-,26-25-

InChIKey

SGAPMZGCDITLEU-WBYAUDGUSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method: LigQ nearest_k
Source: ChEMBL
Binding sites: PF00291

External resources

Open this ligand in third-party databases and cheminformatics tools.

ChEMBL ChEMBL compound CHEMBL2418529 →
UniProt UniProt P9WP55 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL2418529”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03545.

PDB 8

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 14

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)